bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol); sulfuric acid

• ChemBase ID: 104606
• Molecular Formular: C26H44N2O10S
• Molecular Mass: 576.69996
• Monoisotopic Mass: 576.27166662
• SMILES: CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.OCc1cc(ccc1O)C(CNC(C)(C)C)O.OCc1cc(ccc1O)C(CNC(C)(C)C)O
• InChI: InChI=1S/2C13H21NO3.H2O4S/c2*1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h2*4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4)
• InChIKey: BNPSSFBOAGDEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol); sulfuric acid
• IUPAC Traditional name: bis(salbutamol); sulfuric acid
• Synonyms: alpha-[(tert-Butylamino)methyl]-4-hydroxy-1,3-benzenedimethanol sulfate; Salbutamol sulfate; α1-[(tert-Butylamino)methyl]-4-hydroxy-1,3-benzenedimethanol hemisulfate salt; Albuterol sulfate; SALBUTAMOL HEMISULFATE SALT; α-([t-Butylamino]methyl)-4-hydroxy-m-xylene-α,α′-diol; Salbutamol hemisulfate salt; Salbutamol hemisulfate salt; Albuterol sulfate; 沙丁胺醇硫酸盐; α1-[(叔丁基氨基)甲基]-4-羟基-1,3-苯二甲醇 半硫酸盐; 硫酸舒喘灵; 舒喘灵; 沙丁胺醇 半硫酸盐; 沙丁胺醇 半硫酸盐; 硫酸舒喘灵

Database IDs

• CAS Number: 36519-31-0; 51022-70-9
• EC Number: 256-916-8
• MDL Number: MFCD00055200
• PubChem SID: 24870399; 24277746; 162093089
• PubChem CID: 39859

CALCULATED PROPERTIES

• Acid pKa: 10.121162
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.306487
• LogD (pH = 7.4): -1.3223417
• Log P: 0.34441614
• Molar Refractivity: 67.8709 cm^3
• Polarizability: 26.575071 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >250 °C; >482 °F

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• RTECS: CZ6430100; CZ6430200
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22; R:22-43
• Safety Statements: 36; S:28-46-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ADRB2(154)

Product Information

• Purity: ≥98%; 99%
• Grade: VETRANAL™, analytical standard
• Pharmacopeia Traceability: traceable to BP 302; traceable to PhEur S0150000; traceable to USP 1012633
• Linear Formula: C26H42N2O6 · H2SO4

DETAILS

MP Biomedicals - 02156574

Hemisulfate Salt

Sigma Aldrich - S5013

Biochem/physiol Actions
β2-Adrenergic receptor agonist.

Sigma Aldrich - 46732

General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706019, T706030, T706020
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC